摘要
本文用EHMO和群论方法研究四核钼Mo_4(μ_3-O)_2O_4Cl_2(O_2CC_6H_5)_6的电子结构和性质的关系。从理论上阐述了簇合物的磁学性质、XPS谱得到的钼和氧原子的价态、电子光谱以及电氧化还原性质。
The relationship between electronic structure and properties of (?)(?)e four-molybdenum clus- ter Mo_4 (μ_3 - O)_2O_4Cl_2 (O_2CC_6H_5) was studied by EHMO method and group theory. Charge, distribution of Mulliken bond orders and energy level disgram were obtained. The following properties of the cluster were explained theoritically. 1. The cluster is paramagnetic material. its magnetic moment is 2.38 μb; 2. It was shown from XPS spectrum that there are three kinds of oxygen atom in different valence states; 3. It was shown from Electron Absorption spectrum that Single molybdenum and Mo-Mo metal bond have two kinds of d electron transition; 4. It was shown from cyclic voltammogram that there are a pair of reversible oxidation-re- duction peaks, two irreversible oxidation peaks and one irreversible reductin pesk.
基金
国家自然科学基金
